{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol

• ChemBase ID: 610497
• Molecular Formular: C13H23N3O2
• Molecular Mass: 253.34062
• Monoisotopic Mass: 253.17902699
• SMILES: n1c(onc1C)CN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1onc(n1)C
• InChI: InChI=1S/C13H23N3O2/c1-3-5-13(10-17)6-4-7-16(9-13)8-12-14-11(2)15-18-12/h17H,3-10H2,1-2H3
• InChIKey: CLHHNCYFHYRWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol
• Synonyms: {1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.035813943
• LogD (pH = 7.4): 1.4096756
• Log P: 1.5942096
• Molar Refractivity: 71.1566 cm^3
• Polarizability: 27.046827 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -1.25
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5